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fix stress convention #711

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Aug 21, 2024
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fix stress convention #711

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4 changes: 2 additions & 2 deletions doc/nep/input_files/train_test_xyz.rst
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Expand Up @@ -39,8 +39,8 @@ Essentially any keyword is allowed, but we only read the following ones:
* :attr:`energy=energy_value` such as :attr:`energy=-123.4` is mandatory and gives the target energy of the structure, which is :math:`-123.4` eV in this example.
* :attr:`virial="vxx vxy vxz vyx vyy vyz vzx vzy vzz"` is optional and gives the :math:`3\times3` virial tensor of the structure in eV.
Positive and negative values represent compressed and stretched states, respectively.
* :attr:`stress="sxx sxy sxz syx syy syz szx szy szz"` is optional and gives the :math:`3\times3` stress tensor of the structure in eV/Å:math:`^3`.
Positive and negative values represent compressed and stretched states, respectively.
* :attr:`stress="sxx sxy sxz syx syy syz szx szy szz"` is optional and gives the :math:`3\times3` stress tensor of the structure in eV/Å\ :math:`^3`.
Positive and negative values represent stretched and compressed states, respectively.
If both :attr:`virial` and :attr:`stress` are present the former is used.
* :attr:`weight=relative_weight` is optional and gives the relative weight for the current structure in the total loss function.
* :attr:`properties=property_name:data_type:number_of_columns` is mandatory but only read the following items:
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